(2S,4R)-4-amino-1-[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 325516
• 分子式: C17H28N6O
• 平均质量: 332.44382
• 单一同位素质量: 332.23245955
• SMILES: n1c(N2[C@H](C(=O)NC)C[C@H](C2)N)cc(nc1N1CCCCC1)CC
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1c1cc(CC)nc(n1)N1CCCCC1)N
• InChI: InChI=1S/C17H28N6O/c1-3-13-10-15(21-17(20-13)22-7-5-4-6-8-22)23-11-12(18)9-14(23)16(24)19-2/h10,12,14H,3-9,11,18H2,1-2H3,(H,19,24)/t12-,14+/m1/s1
• InChIKey: CWVVAGFIZSEWRW-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.346434
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1189513
• LogD (pH = 7.4): -0.9427279
• Log P: 1.4792299
• 摩尔折射率: 96.2646 cm^3
• 极化性: 35.961605 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.41
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4